[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

C22H25N3O4S2 — CID 55368809

IUPAC[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCC(OC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H25N3O4S2/c1-13-6-3-4-7-16(13)24-20(27)14(2)29-18(26)10-25-12-23-21-19(22(25)28)15(11-31-21)17-8-5-9-30-17/h5,8-9,11-14,16H,3-4,6-7,10H2,1-2H3,(H,24,27)
InChIKeyUQZNFVJLFKGGNB-UHFFFAOYSA-N
MW459.59 g/mol
LogP3.81
Rot. Bonds6

About [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate

[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (PubChem CID 55368809) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.

Molecular Properties

Compound Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
PubChem CID55368809
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC Name[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
SMILESCC(OC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)C(=O)NC1CCCCC1C
InChIInChI=1S/C22H25N3O4S2/c1-13-6-3-4-7-16(13)24-20(27)14(2)29-18(26)10-25-12-23-21-19(22(25)28)15(11-31-21)17-8-5-9-30-17/h5,8-9,11-14,16H,3-4,6-7,10H2,1-2H3,(H,24,27)
InChIKeyUQZNFVJLFKGGNB-UHFFFAOYSA-N
XLogP3.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)acetate
CID 11919029
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55423064
N-cycloheptyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 4783612
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate
CID 55368877
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 24979821
3-[2-(azetidin-1-yl)-2-oxoethyl]-5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-one
CID 134015611
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-pentan-3-ylacetamide
CID 24680950
[(2S)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-oxo-4-thiophen-2-ylbutanoate
CID 129419234
3-methyl-2-[[2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetyl]amino]pentanamide
CID 78795359
2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 17455120
N-methyl-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)-N-(1-phenylethyl)acetamide
CID 43022059
N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetamide
CID 41194474

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The IUPAC name of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate (CID 55368809) is [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate.
What is the SMILES notation for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The canonical SMILES for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is CC(OC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O)C(=O)NC1CCCCC1C.
What is the InChIKey of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
The InChIKey is UQZNFVJLFKGGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-13-6-3-4-7-16(13)24-20(27)14(2)29-18(26)10-25-12-23-21-19(22(25)28)15(11-31-21)17-8-5-9-30-17/h5,8-9,11-14,16H,3-4,6-7,10H2,1-2H3,(H,24,27).
What are the key properties of [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate?
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate has a molecular weight of 459.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-(4-oxo-5-thiophen-2-ylthieno[2,3-d]pyrimidin-3-yl)acetate is sourced from PubChem (CID 55368809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).